(3S,4S)-8-[5-(2-chloro-3-pyrimidin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C23H25ClN6OS — CID 164745658

IUPAC(3S,4S)-8-[5-(2-chloro-3-pyrimidin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(-c5ncccn5)c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C23H25ClN6OS/c1-15-21(25)23(14-31-15)6-10-30(11-7-23)18-12-29-19(13-28-18)32-17-5-2-4-16(20(17)24)22-26-8-3-9-27-22/h2-5,8-9,12-13,15,21H,6-7,10-11,14,25H2,1H3/t15-,21+/m0/s1
InChIKeyAKSZWGDRTHUFQG-YCRPNKLZSA-N
MW469.01 g/mol
LogP4.07
Rot. Bonds4

About (3S,4S)-8-[5-(2-chloro-3-pyrimidin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[5-(2-chloro-3-pyrimidin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 164745658) has the molecular formula C23H25ClN6OS and a molecular weight of 469.01 g/mol. Its IUPAC name is (3S,4S)-8-[5-(2-chloro-3-pyrimidin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-[5-(2-chloro-3-pyrimidin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID164745658
Molecular FormulaC23H25ClN6OS
Molecular Weight469.01 g/mol
Exact Mass468.15
IUPAC Name(3S,4S)-8-[5-(2-chloro-3-pyrimidin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(-c5ncccn5)c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C23H25ClN6OS/c1-15-21(25)23(14-31-15)6-10-30(11-7-23)18-12-29-19(13-28-18)32-17-5-2-4-16(20(17)24)22-26-8-3-9-27-22/h2-5,8-9,12-13,15,21H,6-7,10-11,14,25H2,1H3/t15-,21+/m0/s1
InChIKeyAKSZWGDRTHUFQG-YCRPNKLZSA-N
XLogP4.07
TPSA90.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.01
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S,4S)-8-[5-(2-chloro-3-pyrimidin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[5-(2-chloro-3-pyrimidin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-[5-(2-chloro-3-pyrimidin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 164745658) is (3S,4S)-8-[5-(2-chloro-3-pyrimidin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-8-[5-(2-chloro-3-pyrimidin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-[5-(2-chloro-3-pyrimidin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(-c5ncccn5)c4Cl)cn3)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-8-[5-(2-chloro-3-pyrimidin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is AKSZWGDRTHUFQG-YCRPNKLZSA-N. The full InChI is InChI=1S/C23H25ClN6OS/c1-15-21(25)23(14-31-15)6-10-30(11-7-23)18-12-29-19(13-28-18)32-17-5-2-4-16(20(17)24)22-26-8-3-9-27-22/h2-5,8-9,12-13,15,21H,6-7,10-11,14,25H2,1H3/t15-,21+/m0/s1.
What are the key properties of (3S,4S)-8-[5-(2-chloro-3-pyrimidin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[5-(2-chloro-3-pyrimidin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 469.01 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[5-(2-chloro-3-pyrimidin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 164745658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).